<div dir="ltr"><div><div><div>Thanks Paolo.<br></div>Will try it out and keep posted.<br><br></div>With regards,<br></div>Prasenjit<br></div><div class="gmail_extra"><br><div class="gmail_quote">On 28 September 2017 at 19:20, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>yes, it is fixed (or at least, I hope so) in the svn version and in the almost-released 6.2 version<span class="HOEnZb"><font color="#888888"><br><br></font></span></div><span class="HOEnZb"><font color="#888888">Paolo<br></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 28, 2017 at 2:53 PM, Prasenjit Ghosh <span dir="ltr"><<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">Dear Paolo,<div dir="auto">Thanks for your reply.<br><div dir="auto">Has it been fixed in the svn version of the code or are there any patches available?</div><div dir="auto"><br></div><div dir="auto">With regards,</div><div dir="auto">Prasenjit</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sep 28, 2017 4:21 PM, "Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>There was a bug in exact exchange calculations with spin-orbit:<br><br> * EXX in noncolinear/spin-orbit case wasn't correct (r13453)<br><br>so it is not unlikely that your 'negative dexx' error is due to that<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Sep 27, 2017 at 6:57 AM, VineetKumar Pandey <span dir="ltr"><<a href="mailto:vineetkumar.pandey@students.iiserpune.ac.in" target="_blank">vineetkumar.pandey@students.i<wbr>iserpune.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br><br><div>Dear users,<br></div> I am doing an SCF calculation for monolayer PbI2 by means of exchange function gaupbe with SOC(spin-orbit coupling). The kmesh and qmesh used for this calculation are 15 x 15 x1 and 3x3x1, respectively. Just after it does the first step to refine exchange calculation it gives me an error "dexx is negative". However, I was able to run the same SCF calculation using the same kmesh but with different qmesh of size 1x1x1. I again get the same error when calculation is done with the qmesh of 1x1x1 and on full BZ kpoints of 15x15x1. I have also tried for a range of ecutfock from 360 to 600 Ry but I still end up getting the same error. <br><br>Can you please help me to understand and rectify this error? <br><br>Please find attached input and output files in this email.<br><div><div class="m_6009707524838844698m_-1377627526876488539m_1247687923351866801m_3592310801045749444gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div>Best Wishes<br>Vineet Kumar Pandey<br></div></div>IISER PUNE, INDIA<br></div>PINCODE-411008<br><br>Phone: <a href="tel:+91%2088530%2094275" value="+918853094275" target="_blank">+91 8853094275</a><br><br></div></div></div></div></div></div></div></div></div>
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